Information card for entry 4117556

Structure parameters

• Common name: PIIV48work
• Formula: C23 H27 Cl2 N5 O6 S
• Calculated formula: C23 H27 Cl2 N5 O6 S
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C/C=N/Nc2c(N(=O)=O)cc(N(=O)=O)cc2)C1)C(=C)C)c1ccc(cc1)C.ClCCl.S(=O)(=O)(N1C[C@@H]([C@H](C/C=N/Nc2c(N(=O)=O)cc(N(=O)=O)cc2)C1)C(=C)C)c1ccc(cc1)C.ClCCl
• Title of publication: Diastereoselective Rhodium-Catalyzed Ene-Cycloisomerization Reactions of Alkenylidenecyclopropanes: Total Synthesis of (-)-α-Kainic Acid
• Authors of publication: P. Andrew Evans; Phillip A. Inglesby
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 3635 - 3638
• a: 9.2277 ± 0.0017 Å
• b: 9.7367 ± 0.0018 Å
• c: 15.016 ± 0.003 Å
• α: 104.918 ± 0.004°
• β: 96.052 ± 0.003°
• γ: 92.312 ± 0.004°
• Cell volume: 1293.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No